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C.I. Basic Blue 54 , CAS No.38901-83-6
Basic Description
Synonyms
Basic Blue 54 | C.I. Basic Blue 54 | 4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline | C.I. 11052 | DTXSID50192146 | BDBM50363721 | Benzothiazolium, 2-((4-(dimethylamino)phenyl)azo)-6-methoxy-3-methyl-
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiazoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzothiazoles
Alternative Parents
Dialkylarylamines Anisoles Aniline and substituted anilines Alkyl aryl ethers Thiazoles Heteroaromatic compounds Azo compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1,3-benzothiazole - Anisole - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Azo compound - Tertiary amine - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Organic cation - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline
INCHI
InChI=1S/C17H19N4OS/c1-20(2)13-7-5-12(6-8-13)18-19-17-21(3)15-10-9-14(22-4)11-16(15)23-17/h5-11H,1-4H3/q+1
InChIKey
WVUKFQBBZVBJRZ-UHFFFAOYSA-N
Smiles
C[N+]1=C(SC2=C1C=CC(=C2)OC)N=NC3=CC=C(C=C3)N(C)C
Isomeric SMILES
C[N+]1=C(SC2=C1C=CC(=C2)OC)N=NC3=CC=C(C=C3)N(C)C
Molecular Weight
327.4
Reaxy-Rn
4157102
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4157102&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
327.400 g/mol
XLogP3
4.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
327.128 Da
Monoisotopic Mass
327.128 Da
Topological Polar Surface Area
69.300 Ų
Heavy Atom Count
23
Formal Charge
1
Complexity
411.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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